2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid

C15H19IN2O3 — CID 83063398

IUPAC2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1CC(=O)Nc1cccc(I)c1
InChIInChI=1S/C15H19IN2O3/c1-2-15(14(20)21)7-4-8-18(15)10-13(19)17-12-6-3-5-11(16)9-12/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyOTEIJJTTWKVAMJ-UHFFFAOYSA-N
MW402.23 g/mol
LogP2.56
Rot. Bonds5

About 2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 83063398) has the molecular formula C15H19IN2O3 and a molecular weight of 402.23 g/mol. Its IUPAC name is 2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID83063398
Molecular FormulaC15H19IN2O3
Molecular Weight402.23 g/mol
Exact Mass402.04
IUPAC Name2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1CC(=O)Nc1cccc(I)c1
InChIInChI=1S/C15H19IN2O3/c1-2-15(14(20)21)7-4-8-18(15)10-13(19)17-12-6-3-5-11(16)9-12/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyOTEIJJTTWKVAMJ-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 83063398) is 2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1CC(=O)Nc1cccc(I)c1.
What is the InChIKey of 2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OTEIJJTTWKVAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O3/c1-2-15(14(20)21)7-4-8-18(15)10-13(19)17-12-6-3-5-11(16)9-12/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 402.23 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(3-iodoanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83063398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).